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

C26H26ClN5O3 — CID 136983735

IUPAC7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cl)ccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21
InChIInChI=1S/C26H26ClN5O3/c1-2-22(33)30-20-13-17(27)7-10-19(20)21-11-12-29-26-23(25(28)34)24(31-32(21)26)16-5-8-18(9-6-16)35-14-15-3-4-15/h2,5-10,13,15,21,29H,1,3-4,11-12,14H2,(H2,28,34)(H,30,33)
InChIKeyLNXANLUUKMCINQ-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.62
Rot. Bonds8

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

7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983735) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983735
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1cc(Cl)ccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21
InChIInChI=1S/C26H26ClN5O3/c1-2-22(33)30-20-13-17(27)7-10-19(20)21-11-12-29-26-23(25(28)34)24(31-32(21)26)16-5-8-18(9-6-16)35-14-15-3-4-15/h2,5-10,13,15,21,29H,1,3-4,11-12,14H2,(H2,28,34)(H,30,33)
InChIKeyLNXANLUUKMCINQ-UHFFFAOYSA-N
XLogP4.62
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983735) is 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1cc(Cl)ccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21.
What is the InChIKey of 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LNXANLUUKMCINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-2-22(33)30-20-13-17(27)7-10-19(20)21-11-12-29-26-23(25(28)34)24(31-32(21)26)16-5-8-18(9-6-16)35-14-15-3-4-15/h2,5-10,13,15,21,29H,1,3-4,11-12,14H2,(H2,28,34)(H,30,33).
What are the key properties of 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-2-(prop-2-enoylamino)phenyl]-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).