1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid

C19H23N5O3 — CID 146371710

IUPAC1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cncc(-c2c(NC(=O)C(C)C=C)cnn2C)c1
InChIInChI=1S/C19H23N5O3/c1-5-7-15(23-19(26)27)13-8-14(10-20-9-13)17-16(11-21-24(17)4)22-18(25)12(3)6-2/h5-6,8-12,15,23H,1-2,7H2,3-4H3,(H,22,25)(H,26,27)
InChIKeyWDYOFQRHVHPDQR-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.13
Rot. Bonds8

About 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid

1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid (PubChem CID 146371710) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid.

Molecular Properties

Compound Name1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
PubChem CID146371710
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
SMILESC=CCC(NC(=O)O)c1cncc(-c2c(NC(=O)C(C)C=C)cnn2C)c1
InChIInChI=1S/C19H23N5O3/c1-5-7-15(23-19(26)27)13-8-14(10-20-9-13)17-16(11-21-24(17)4)22-18(25)12(3)6-2/h5-6,8-12,15,23H,1-2,7H2,3-4H3,(H,22,25)(H,26,27)
InChIKeyWDYOFQRHVHPDQR-UHFFFAOYSA-N
XLogP3.13
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid?
The IUPAC name of 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid (CID 146371710) is 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid.
What is the SMILES notation for 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid?
The canonical SMILES for 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid is C=CCC(NC(=O)O)c1cncc(-c2c(NC(=O)C(C)C=C)cnn2C)c1.
What is the InChIKey of 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid?
The InChIKey is WDYOFQRHVHPDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-5-7-15(23-19(26)27)13-8-14(10-20-9-13)17-16(11-21-24(17)4)22-18(25)12(3)6-2/h5-6,8-12,15,23H,1-2,7H2,3-4H3,(H,22,25)(H,26,27).
What are the key properties of 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid?
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid has a molecular weight of 369.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid is sourced from PubChem (CID 146371710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).