(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide

C21H25N5O2 — CID 167119488

IUPAC(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C21H25N5O2/c1-14(21(28)23-19-13-18(24-25-19)16-6-7-16)15-8-10-17(11-9-15)22-20(27)5-4-12-26(2)3/h4-5,8-11,13,16H,1,6-7,12H2,2-3H3,(H,22,27)(H2,23,24,25,28)/b5-4+
InChIKeyPPCZJNIJVYXSQX-SNAWJCMRSA-N
MW379.46 g/mol
LogP3.00
Rot. Bonds8

About (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 167119488) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID167119488
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESC=C(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(NC(=O)/C=C/CN(C)C)cc1
InChIInChI=1S/C21H25N5O2/c1-14(21(28)23-19-13-18(24-25-19)16-6-7-16)15-8-10-17(11-9-15)22-20(27)5-4-12-26(2)3/h4-5,8-11,13,16H,1,6-7,12H2,2-3H3,(H,22,27)(H2,23,24,25,28)/b5-4+
InChIKeyPPCZJNIJVYXSQX-SNAWJCMRSA-N
XLogP3.00
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 167119488) is (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide is C=C(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(NC(=O)/C=C/CN(C)C)cc1.
What is the InChIKey of (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PPCZJNIJVYXSQX-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14(21(28)23-19-13-18(24-25-19)16-6-7-16)15-8-10-17(11-9-15)22-20(27)5-4-12-26(2)3/h4-5,8-11,13,16H,1,6-7,12H2,2-3H3,(H,22,27)(H2,23,24,25,28)/b5-4+.
What are the key properties of (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-3-oxoprop-1-en-2-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 167119488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).