N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide

C24H28N4O2 — CID 139558741

IUPACN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide
SMILESC=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIInChI=1S/C24H28N4O2/c1-3-23(29)25-20-12-10-18(11-13-20)17-6-4-16(5-7-17)15(2)24(30)26-22-14-21(27-28-22)19-8-9-19/h3-7,10,14-15,19-20H,1,8-9,11-13H2,2H3,(H,25,29)(H2,26,27,28,30)
InChIKeyRXVKNJWYFKQBNZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.27
Rot. Bonds7

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide (PubChem CID 139558741) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide
PubChem CID139558741
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide
SMILESC=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIInChI=1S/C24H28N4O2/c1-3-23(29)25-20-12-10-18(11-13-20)17-6-4-16(5-7-17)15(2)24(30)26-22-14-21(27-28-22)19-8-9-19/h3-7,10,14-15,19-20H,1,8-9,11-13H2,2H3,(H,25,29)(H2,26,27,28,30)
InChIKeyRXVKNJWYFKQBNZ-UHFFFAOYSA-N
XLogP4.27
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide?
The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide (CID 139558741) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide.
What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide?
The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide is C=CC(=O)NC1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1.
What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide?
The InChIKey is RXVKNJWYFKQBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-3-23(29)25-20-12-10-18(11-13-20)17-6-4-16(5-7-17)15(2)24(30)26-22-14-21(27-28-22)19-8-9-19/h3-7,10,14-15,19-20H,1,8-9,11-13H2,2H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide?
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide has a molecular weight of 404.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-(prop-2-enoylamino)cyclohexen-1-yl]phenyl]propanamide is sourced from PubChem (CID 139558741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).