2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H29N5O3 — CID 163846116

IUPAC2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NCC1CCNc2c(C(N)=O)c(C3C=CC(OCC4CC4)=CC3C)nn21
InChIInChI=1S/C22H29N5O3/c1-3-18(28)25-11-15-8-9-24-22-19(21(23)29)20(26-27(15)22)17-7-6-16(10-13(17)2)30-12-14-4-5-14/h3,6-7,10,13-15,17,24H,1,4-5,8-9,11-12H2,2H3,(H2,23,29)(H,25,28)
InChIKeyOQIBIJWXIPNRAJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.24
Rot. Bonds8

About 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 163846116) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID163846116
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)NCC1CCNc2c(C(N)=O)c(C3C=CC(OCC4CC4)=CC3C)nn21
InChIInChI=1S/C22H29N5O3/c1-3-18(28)25-11-15-8-9-24-22-19(21(23)29)20(26-27(15)22)17-7-6-16(10-13(17)2)30-12-14-4-5-14/h3,6-7,10,13-15,17,24H,1,4-5,8-9,11-12H2,2H3,(H2,23,29)(H,25,28)
InChIKeyOQIBIJWXIPNRAJ-UHFFFAOYSA-N
XLogP2.24
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.24
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 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 163846116) is 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)NCC1CCNc2c(C(N)=O)c(C3C=CC(OCC4CC4)=CC3C)nn21.
What is the InChIKey of 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OQIBIJWXIPNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-3-18(28)25-11-15-8-9-24-22-19(21(23)29)20(26-27(15)22)17-7-6-16(10-13(17)2)30-12-14-4-5-14/h3,6-7,10,13-15,17,24H,1,4-5,8-9,11-12H2,2H3,(H2,23,29)(H,25,28).
What are the key properties of 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropylmethoxy)-6-methylcyclohexa-2,4-dien-1-yl]-7-[(prop-2-enoylamino)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 163846116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).