2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide

C22H25N7O2S — CID 171636958

IUPAC2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIInChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30)
InChIKeyHACYEVIDLDLIII-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.71
Rot. Bonds8

About 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide

2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 171636958) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID171636958
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIInChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30)
InChIKeyHACYEVIDLDLIII-UHFFFAOYSA-N
XLogP2.71
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide (CID 171636958) is 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide is CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1.
What is the InChIKey of 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is HACYEVIDLDLIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-4-5-8-28-13-16(11-25-28)29(12-14-6-7-14)22-26-18(20(23)30)19(32-22)17-9-15(10-24-17)21(31)27(2)3/h9-11,13-14,24H,6-8,12H2,1-3H3,(H2,23,30).
What are the key properties of 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide?
2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-but-2-ynylpyrazol-4-yl)-(cyclopropylmethyl)amino]-5-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171636958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).