5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide

C23H29N5O2 — CID 118669492

IUPAC5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CCCc3ccccc3C2)c(C(N)=O)c1N
InChIInChI=1S/C23H29N5O2/c1-2-19(29)27-12-6-11-18(27)14-28-22(24)20(23(25)30)21(26-28)17-10-5-9-15-7-3-4-8-16(15)13-17/h2-4,7-8,17-18H,1,5-6,9-14,24H2,(H2,25,30)/t17?,18-/m0/s1
InChIKeyNRPJWBQQCXSKJA-ZVAWYAOSSA-N
MW407.52 g/mol
LogP2.40
Rot. Bonds5

About 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide

5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide (PubChem CID 118669492) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
PubChem CID118669492
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1Cn1nc(C2CCCc3ccccc3C2)c(C(N)=O)c1N
InChIInChI=1S/C23H29N5O2/c1-2-19(29)27-12-6-11-18(27)14-28-22(24)20(23(25)30)21(26-28)17-10-5-9-15-7-3-4-8-16(15)13-17/h2-4,7-8,17-18H,1,5-6,9-14,24H2,(H2,25,30)/t17?,18-/m0/s1
InChIKeyNRPJWBQQCXSKJA-ZVAWYAOSSA-N
XLogP2.40
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide (CID 118669492) is 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@H]1Cn1nc(C2CCCc3ccccc3C2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide?
The InChIKey is NRPJWBQQCXSKJA-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-19(29)27-12-6-11-18(27)14-28-22(24)20(23(25)30)21(26-28)17-10-5-9-15-7-3-4-8-16(15)13-17/h2-4,7-8,17-18H,1,5-6,9-14,24H2,(H2,25,30)/t17?,18-/m0/s1.
What are the key properties of 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide?
5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118669492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).