7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H27N5O5 — CID 136983712

IUPAC7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(OC)c(OC)c3)nn21
InChIInChI=1S/C25H27N5O5/c1-5-20(31)28-16-9-7-6-8-15(16)17-10-11-27-25-21(24(26)32)22(29-30(17)25)14-12-18(33-2)23(35-4)19(13-14)34-3/h5-9,12-13,17,27H,1,10-11H2,2-4H3,(H2,26,32)(H,28,31)
InChIKeyLPFFQSHDXZSJSR-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.20
Rot. Bonds8

About 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983712) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983712
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(OC)c(OC)c3)nn21
InChIInChI=1S/C25H27N5O5/c1-5-20(31)28-16-9-7-6-8-15(16)17-10-11-27-25-21(24(26)32)22(29-30(17)25)14-12-18(33-2)23(35-4)19(13-14)34-3/h5-9,12-13,17,27H,1,10-11H2,2-4H3,(H2,26,32)(H,28,31)
InChIKeyLPFFQSHDXZSJSR-UHFFFAOYSA-N
XLogP3.20
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethoxy-4-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171355037
7-[2-(methylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144736035
2-[4-(4-fluorophenoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983709
(7S)-2-(4-phenylmethoxyphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228132
2-[4-(cyclopropylmethoxy)cyclohexa-1,3-dien-1-yl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159200475
difluoromethanol;N-[2-[2-(4-fluorophenyl)-3-formyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]phenyl]prop-2-enamide;methanamine
CID 144735998
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
2-(3,5-dichloro-4-methoxyphenyl)-7-[2-(methylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;methanamine;prop-2-enal
CID 144736249
7-(2-aminophenyl)-2-(4-hydroxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137032437
(7R)-2-(3,5-dimethoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146623167
2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171343602
2-(3-methoxy-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136970125

Frequently Asked Questions

What is the IUPAC name of 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983712) is 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(OC)c(OC)c3)nn21.
What is the InChIKey of 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LPFFQSHDXZSJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-5-20(31)28-16-9-7-6-8-15(16)17-10-11-27-25-21(24(26)32)22(29-30(17)25)14-12-18(33-2)23(35-4)19(13-14)34-3/h5-9,12-13,17,27H,1,10-11H2,2-4H3,(H2,26,32)(H,28,31).
What are the key properties of 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(prop-2-enoylamino)phenyl]-2-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).